(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 305610
• Molecular Formular: C16H14O7
• Molecular Mass: 318.27816
• Monoisotopic Mass: 318.07395279
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@H](C2=O)O)c1cc(c(cc1)O)O)O)OC
• Canonical SMILES: COc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O
• InChI: InChI=1S/C16H14O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,15-19,21H,1H3/t15-,16+/m0/s1
• InChIKey: MRPJBTFHICBFNE-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Dihydrorhamnetin; Padmatin

Database IDs

• CAS Number: 80453-44-7

CALCULATED PROPERTIES

• Acid pKa: 8.476043
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.9618232
• LogD (pH = 7.4): 1.9271337
• Log P: 1.9622784
• Molar Refractivity: 79.0912 cm^3
• Polarizability: 30.502312 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder